FMO DATABASE

FMODB ID: MV1YZ

Calculation Name: 3HFN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HFN

Chain ID: A

ChEMBL ID:

UniProt ID: Q8YVD1

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-348248.461223
FMO2-HF: Nuclear repulsion	323676.235737
FMO2-HF: Total energy	-24572.225486
FMO2-MP2: Total energy	-24644.179503

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.265	1.06	2.018	-1.968	-3.374	-0.005

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	PRO	0	-0.028	-0.026	3.392	-1.785	0.064	0.004	-0.776	-1.077	0.003
4	A	11	SER	0	0.049	0.026	2.819	-1.564	-0.456	0.318	-0.515	-0.911	-0.005
5	A	12	ILE	0	0.069	0.038	2.405	-0.453	-0.136	1.697	-0.674	-1.340	-0.003
6	A	13	ARG	1	0.920	0.954	5.203	0.740	0.791	-0.001	-0.003	-0.046	0.000
7	A	14	GLN	0	0.035	0.024	7.868	0.029	0.029	0.000	0.000	0.000	0.000
8	A	15	LEU	0	0.059	0.026	6.714	0.088	0.088	0.000	0.000	0.000	0.000
9	A	16	GLN	0	-0.016	0.001	8.712	0.074	0.074	0.000	0.000	0.000	0.000
10	A	17	ASN	0	-0.036	-0.036	11.312	0.056	0.056	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.029	-0.001	12.939	0.042	0.042	0.000	0.000	0.000	0.000
12	A	19	ILE	0	-0.024	0.000	12.294	0.015	0.015	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.896	0.942	15.350	0.180	0.180	0.000	0.000	0.000	0.000
14	A	21	GLN	0	0.016	0.014	17.244	0.029	0.029	0.000	0.000	0.000	0.000
15	A	22	ALA	0	-0.043	-0.008	18.904	0.012	0.012	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.038	0.011	17.573	0.002	0.002	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.036	-0.017	18.231	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	25	VAL	0	-0.031	-0.027	14.948	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.914	-0.954	18.449	-0.122	-0.122	0.000	0.000	0.000	0.000
20	A	27	ILE	0	-0.007	-0.003	14.618	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.944	0.985	16.799	0.135	0.135	0.000	0.000	0.000	0.000
22	A	29	LEU	0	0.075	0.015	16.318	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	30	VAL	0	-0.050	-0.035	16.432	0.029	0.029	0.000	0.000	0.000	0.000
24	A	31	THR	0	-0.016	-0.002	19.145	0.016	0.016	0.000	0.000	0.000	0.000
25	A	32	GLY	0	-0.048	-0.022	21.917	0.017	0.017	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.883	-0.945	21.640	-0.158	-0.158	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.037	-0.027	20.971	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	35	ILE	0	0.013	0.015	19.401	0.010	0.010	0.000	0.000	0.000	0.000
29	A	36	THR	0	-0.026	-0.026	20.323	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	37	GLY	0	0.078	0.027	20.682	0.005	0.005	0.000	0.000	0.000	0.000
31	A	38	ARG	1	0.924	0.958	19.590	0.140	0.140	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.003	0.012	13.455	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.013	0.005	16.940	0.016	0.016	0.000	0.000	0.000	0.000
34	A	41	TRP	0	0.017	-0.017	14.493	0.012	0.012	0.000	0.000	0.000	0.000
35	A	42	GLN	0	-0.068	-0.029	7.847	-0.179	-0.179	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.767	-0.874	10.206	-0.532	-0.532	0.000	0.000	0.000	0.000
37	A	44	PRO	0	-0.016	-0.021	8.043	-0.159	-0.159	0.000	0.000	0.000	0.000
38	A	45	THR	0	0.042	0.031	8.680	-0.230	-0.230	0.000	0.000	0.000	0.000
39	A	46	CYS	0	-0.034	-0.030	11.354	0.039	0.039	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.011	0.002	11.385	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	48	CYS	0	-0.038	0.011	13.726	0.061	0.061	0.000	0.000	0.000	0.000
42	A	49	ILE	0	-0.008	0.019	15.694	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	50	ALA	0	0.017	-0.009	19.177	0.014	0.014	0.000	0.000	0.000	0.000
44	A	51	ASP	-1	-0.815	-0.909	22.469	-0.171	-0.171	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.927	-0.941	25.448	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	53	ASN	0	-0.049	-0.012	28.690	0.003	0.003	0.000	0.000	0.000	0.000
47	A	54	SER	0	-0.095	-0.095	29.147	0.005	0.005	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.952	0.993	27.324	0.108	0.108	0.000	0.000	0.000	0.000
49	A	56	GLN	0	0.015	0.011	22.826	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	57	THR	0	0.005	-0.010	20.469	0.008	0.008	0.000	0.000	0.000	0.000
51	A	58	THR	0	-0.041	-0.030	18.147	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	59	ILE	0	0.024	0.018	15.529	0.014	0.014	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.126	0.048	14.698	-0.048	-0.048	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.739	0.907	7.653	1.285	1.285	0.000	0.000	0.000	0.000
55	A	62	GLN	0	0.044	-0.023	10.986	0.000	0.000	0.000	0.000	0.000	0.000
56	A	63	ALA	0	-0.001	0.019	12.765	0.059	0.059	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.022	0.006	11.378	0.036	0.036	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.033	0.010	13.074	0.000	0.000	0.000	0.000	0.000	0.000
59	A	66	TYR	0	0.008	-0.023	13.212	0.022	0.022	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.023	0.017	11.239	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	68	GLN	0	0.028	-0.012	14.159	0.031	0.031	0.000	0.000	0.000	0.000
62	A	69	PRO	0	-0.030	-0.011	14.761	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	70	LYS	1	0.929	0.995	17.820	0.157	0.157	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)